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Added deform box option and allowed for reading time information from restart files

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This commit is contained in:
Alex Selimov 2020-08-10 15:52:19 -04:00
parent 8d939ed942
commit 724e573287
6 changed files with 117 additions and 11 deletions
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20
src/io.f90
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@ -491,7 +491,7 @@ module io
exit
endif
end do
write(11, '(4i16)') i, etype, 1, basis_type(1,lat_ele(i))
write(11, '(4i16)') tag_ele(i), etype, 1, basis_type(1,lat_ele(i))
do inod = 1, ng_node(lat_ele(i))
do ibasis = 1, basisnum(lat_ele(i))
ip = ip + 1
@ -505,7 +505,7 @@ module io
if(atom_num /= 0) then
write(11,14)
do i = 1, atom_num
write(11, '(3i16, 3f23.15)') i, 1, type_atom(i), r_atom(:,i)
write(11, '(3i16, 3f23.15)') tag_atom(i), 1, type_atom(i), r_atom(:,i)
end do
end if
@ -781,19 +781,19 @@ module io
integer :: i, inod, ibasis, j, k, l, in_eles, in_atoms, ele_types, in_lat_num, in_atom_types, &
atom_type_map(100), etype_map(100), etype, lat_type, new_lattice_map(100), &
atom_type
atom_type, stat
real(kind=dp) :: newdisplace(3), r_in(3,1,8), r_in_atom(3)
character(len=100) :: textholder, in_lattype_map(10)
character(len=2) :: atomic_element
!First open the file
open(unit=11, file=trim(adjustl(file)), action='read',position='rewind')
!Disregard unneeded information
do i = 1, 3
read(11,*) textholder
end do
!Read the timestep information
read(11,*) textholder
read(11,*) timestep, total_time
!Read element number
read(11,*) textholder
read(11,*) in_eles
!Discard info and read ng_max_node
@ -941,7 +941,11 @@ module io
end if
do i = 1, in_atoms
read(11,*) j, k, atom_type, r_in_atom(:)
read(11,*, iostat=stat) j, k, atom_type, r_in_atom(:)
if(stat > 0) then
print *, j
stop
end if
r_in_atom = r_in_atom + newdisplace
call add_atom(j,atom_type_map(atom_type), sub_box_num + 1, r_in_atom)
end do